(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide

C19H28N2O3 — CID 11923386

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1N[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H28N2O3/c1-12-5-4-6-16(13(12)2)20-14(3)19(22)21-15-7-8-17-18(11-15)24-10-9-23-17/h7-8,11-14,16,20H,4-6,9-10H2,1-3H3,(H,21,22)/t12-,13-,14+,16+/m1/s1
InChIKeyXHOREYPCFXBOBB-NYTXWWLZSA-N
MW332.44 g/mol
LogP3.20
Rot. Bonds4

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide (PubChem CID 11923386) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide
PubChem CID11923386
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1N[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H28N2O3/c1-12-5-4-6-16(13(12)2)20-14(3)19(22)21-15-7-8-17-18(11-15)24-10-9-23-17/h7-8,11-14,16,20H,4-6,9-10H2,1-3H3,(H,21,22)/t12-,13-,14+,16+/m1/s1
InChIKeyXHOREYPCFXBOBB-NYTXWWLZSA-N
XLogP3.20
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11923388
(2S)-N-(4-acetamidophenyl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11946761
4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide
CID 11939553
(2R)-2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-N-(4-ethylphenyl)propanamide
CID 11939445
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide
CID 7411340
N-(2,3-dimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25162668
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 42900718
cyclopentyl-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium
CID 8875769
cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium
CID 8875771
2-(4-acetylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42917950
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyanilino)propanamide
CID 17436766
N-(2-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193591

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide (CID 11923386) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide is C[C@@H]1[C@H](C)CCC[C@@H]1N[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide?
The InChIKey is XHOREYPCFXBOBB-NYTXWWLZSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-12-5-4-6-16(13(12)2)20-14(3)19(22)21-15-7-8-17-18(11-15)24-10-9-23-17/h7-8,11-14,16,20H,4-6,9-10H2,1-3H3,(H,21,22)/t12-,13-,14+,16+/m1/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide has a molecular weight of 332.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide is sourced from PubChem (CID 11923386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).